3-(24,24-dimethylspiro[24-silahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]-7-yl)-1-phenylbenzo[f]quinazoline

C52H42N2Si — CID 168834551

IUPAC3-(24,24-dimethylspiro[24-silahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]-7-yl)-1-phenylbenzo[f]quinazoline
SMILESC[Si]1(C)c2c(ccc3c2C2(c4ccc(-c5nc(-c6ccccc6)c6c(ccc7ccccc76)n5)cc4-3)C3CC4CC(C3)CC2C4)-c2ccc3ccccc3c21
InChIInChI=1S/C52H42N2Si/c1-55(2)49-39-15-9-7-11-33(39)16-19-41(49)42-21-20-40-43-29-35(17-22-44(43)52(47(40)50(42)55)36-25-30-24-31(27-36)28-37(52)26-30)51-53-45-23-18-32-10-6-8-14-38(32)46(45)48(54-51)34-12-4-3-5-13-34/h3-23,29-31,36-37H,24-28H2,1-2H3
InChIKeyYFHKLGRLUMEIPD-UHFFFAOYSA-N
MW723.01 g/mol
LogP11.80
Rot. Bonds2

About 3-(24,24-dimethylspiro[24-silahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]-7-yl)-1-phenylbenzo[f]quinazoline

3-(24,24-dimethylspiro[24-silahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]-7-yl)-1-phenylbenzo[f]quinazoline (PubChem CID 168834551) has the molecular formula C52H42N2Si and a molecular weight of 723.01 g/mol. Its IUPAC name is 3-(24,24-dimethylspiro[24-silahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]-7-yl)-1-phenylbenzo[f]quinazoline.

Molecular Properties

Compound Name3-(24,24-dimethylspiro[24-silahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]-7-yl)-1-phenylbenzo[f]quinazoline
PubChem CID168834551
Molecular FormulaC52H42N2Si
Molecular Weight723.01 g/mol
Exact Mass722.31
IUPAC Name3-(24,24-dimethylspiro[24-silahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]-7-yl)-1-phenylbenzo[f]quinazoline
SMILESC[Si]1(C)c2c(ccc3c2C2(c4ccc(-c5nc(-c6ccccc6)c6c(ccc7ccccc76)n5)cc4-3)C3CC4CC(C3)CC2C4)-c2ccc3ccccc3c21
InChIInChI=1S/C52H42N2Si/c1-55(2)49-39-15-9-7-11-33(39)16-19-41(49)42-21-20-40-43-29-35(17-22-44(43)52(47(40)50(42)55)36-25-30-24-31(27-36)28-37(52)26-30)51-53-45-23-18-32-10-6-8-14-38(32)46(45)48(54-51)34-12-4-3-5-13-34/h3-23,29-31,36-37H,24-28H2,1-2H3
InChIKeyYFHKLGRLUMEIPD-UHFFFAOYSA-N
XLogP11.80
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.01
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-(24,24-dimethylspiro[24-silahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]-7-yl)-1-phenylbenzo[f]quinazoline with MolForge

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Related Compounds

2-naphthalen-2-yl-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-8'-yl-1,3,5-triazine
CID 167353705
2-[3-(5',5'-dimethylspiro[adamantane-2,12'-fluoreno[2,1-b][1]benzosilole]-9'-yl)phenyl]-4-phenyl-6-pyren-1-yl-1,3,5-triazine
CID 168834361
2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164819047
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine
CID 167353503
2-naphthalen-2-yl-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine
CID 167353943
2-phenyl-3-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylphenanthro[9,10-b]pyrazine
CID 167353810
2-[7'-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 168803666
8'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[a]fluorene]
CID 168808727
2-phenyl-4-(4-phenylphenyl)-6-(8-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylnaphthalen-1-yl)-1,3,5-triazine
CID 167353905
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine
CID 167353704
2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-3'-yl)-3-phenylbenzo[f]quinoxaline
CID 168834550
2-[6'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168803520

Frequently Asked Questions

What is the IUPAC name of 3-(24,24-dimethylspiro[24-silahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]-7-yl)-1-phenylbenzo[f]quinazoline?
The IUPAC name of 3-(24,24-dimethylspiro[24-silahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]-7-yl)-1-phenylbenzo[f]quinazoline (CID 168834551) is 3-(24,24-dimethylspiro[24-silahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]-7-yl)-1-phenylbenzo[f]quinazoline.
What is the SMILES notation for 3-(24,24-dimethylspiro[24-silahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]-7-yl)-1-phenylbenzo[f]quinazoline?
The canonical SMILES for 3-(24,24-dimethylspiro[24-silahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]-7-yl)-1-phenylbenzo[f]quinazoline is C[Si]1(C)c2c(ccc3c2C2(c4ccc(-c5nc(-c6ccccc6)c6c(ccc7ccccc76)n5)cc4-3)C3CC4CC(C3)CC2C4)-c2ccc3ccccc3c21.
What is the InChIKey of 3-(24,24-dimethylspiro[24-silahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]-7-yl)-1-phenylbenzo[f]quinazoline?
The InChIKey is YFHKLGRLUMEIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42N2Si/c1-55(2)49-39-15-9-7-11-33(39)16-19-41(49)42-21-20-40-43-29-35(17-22-44(43)52(47(40)50(42)55)36-25-30-24-31(27-36)28-37(52)26-30)51-53-45-23-18-32-10-6-8-14-38(32)46(45)48(54-51)34-12-4-3-5-13-34/h3-23,29-31,36-37H,24-28H2,1-2H3.
What are the key properties of 3-(24,24-dimethylspiro[24-silahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]-7-yl)-1-phenylbenzo[f]quinazoline?
3-(24,24-dimethylspiro[24-silahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]-7-yl)-1-phenylbenzo[f]quinazoline has a molecular weight of 723.01 g/mol, XLogP of 11.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(24,24-dimethylspiro[24-silahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-3,2'-adamantane]-7-yl)-1-phenylbenzo[f]quinazoline is sourced from PubChem (CID 168834551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).